By virtue of its computational efficiency, Kohn-Sham (KS) density functional theory (DFT) is the method of choice for the electronic structure calculations in computational chemistry and solid-state physics. Despite its enormous successes, KS DFT’s predictive power and overall usefulness are still hampered by inadequate approximations for near-degenerate and strongly-correlated systems. Crucial examples are transition metal complexes, stretched chemical bonds, technologically advanced functional materials, and manmade nanostructures.The project aims to address these fundamental issues, by constructing a novel framework for electronic structure calculations at all correlation regimes. This new approach is based on recent formal developments on the exact infinite-coupling-strength expansion of KS DFT, which will be used to endow that theory with many-body properties from the ground up, thereby removing its intrinsic bias for weak correlation regimes.This requires novel combinations of ideas from three research communities: chemists and physicists that develop approximations for KS DFT, condensed matter physicists that work on strongly-correlated systems using lattice hamiltonians, and mathematicians working on mass transportation theory. The strong-correlation limit of DFT enables these links by defining a natural framework for extending lattice-based results to the real space continuum, which will be the main subject of the thesis work.

Contacts: Paola Gori-Giorgi (
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), José Lorenzana (
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)